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ACROSORGANICS-ZINC01733699

 MMsINC code: MMs00011736
Type: Neutral
Formula: C4H8OS
SMILES:   S(CCC=O)C
InChI:   InChI=1/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.69896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: -0.49689  SlogP: 0.9384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0858587  Sterimol/B1: 2.55132  Sterimol/B2: 2.70684  Sterimol/B3: 2.72789
  Sterimol/B4: 3.22813  Sterimol/L: 10.3016 
 
 Surface and Volume Properties
  Accessible surface: 280.099  Positive charged surface: 172.999  Negative charged surface: 107.1  Volume: 107.5
  Hydrophobic surface: 178.438  Hydrophilic surface: 101.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.